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<P>1. your results indicate for total energy that value of energy calculated is four times than given energy per formula. so if you divide it by 4, you can get energy close to the given value of this compound.</P>
<P>2. secondly to get accurate value of energy, you have to use volume optimization programm as given in userguide 3.11.6.</P>
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<DIV></DIV>From: <I>youcef bouhadda <bouhadda@yahoo.com></I><BR>Reply-To: <I>A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at></I><BR>To: <I>wien@zeus.theochem.tuwien.ac.at</I><BR>Subject: <I>[Wien] total energy converting</I><BR>Date: <I>Mon, 4 Sep 2006 04:01:15 -0700 (PDT)</I><BR>
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<DIV class=MsoNormal dir=ltr style="MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: left"><SPAN lang=FR><FONT face="Times New Roman" size=3>Dear Wien-users</FONT></SPAN></DIV>
<DIV class=MsoNormal dir=ltr style="MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: left"><SPAN lang=FR><FONT face="Times New Roman" size=3>I have used the Wien2k to determine the total enrgy of LiBH4 (Pnma 62), the result are:</FONT></SPAN></DIV>
<DIV class=MsoNormal dir=ltr style="MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: left"><SPAN lang=FR style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'">SUBSTANCE: libh4<SPAN> </SPAN></SPAN></DIV>
<DIV class=MsoNormal dir=ltr style="MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: left"><SPAN lang=FR style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'"></SPAN> </DIV>
<DIV class=MsoNormal dir=ltr style="MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: left"><SPAN lang=FR style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'"><SPAN> </SPAN>LATTICE<SPAN> </SPAN>= P<SPAN> </SPAN></SPAN></DIV>
<DIV class=MsoNormal dir=ltr style="MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: left"><SPAN lang=FR style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'">:POT<SPAN> </SPAN>: POTENTIAL OPTION<SPAN> </SPAN>13</SPAN></DIV>
<DIV class=MsoNormal dir=ltr style="MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: left"><SPAN lang=FR style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'">:LAT<SPAN> </SPAN>: LATTICE CONSTANTS= 13.56635<SPAN> </SPAN>8.38472 12.85581<SPAN> </SPAN>1.571<SPAN> </SPAN>1.571<SPAN> </SPAN>1.571</SPAN></DIV>
<DIV class=MsoNormal dir=ltr style="MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: left"><SPAN lang=FR style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'">:VOL<SPAN> </SPAN>: UNIT CELL VOLUME =<SPAN> </SPAN>1462.34875</SPAN></DIV>
<DIV class=MsoNormal dir=ltr style="MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: left"><SPAN lang=FR style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'"><SPAN> </SPAN>MODE OF CALCULATION </DIV>IS<SPAN> </SPAN>= RELA</SPAN>
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<DIV class=MsoNormal dir=ltr style="MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: left"><SPAN lang=FR style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'"><SPAN> </SPAN>NON-SPINPOLARIZED CALCULATION</SPAN></DIV>
<DIV class=MsoNormal dir=ltr style="MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: left"><SPAN lang=FR style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'">:ENE<SPAN> </SPAN>: ********** TOTAL ENERGY IN Ry =<SPAN> </SPAN>-277.816883</SPAN></DIV>
<DIV class=MsoNormal dir=ltr style="MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: left"><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'">The calculation was ok. In litterateur, I have found 333.816 ev per formula unit so I tried to convert my energy in ev per formula unit</SPAN></DIV>
<DIV class=MsoNormal dir=ltr style="MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: left"><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'">277.816883 Ry*13.6056= 3779,8653833448 ev in unit cell</SPAN></DIV>
<DIV class=MsoNormal dir=ltr style="MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: left"><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'">And I have 24 atom in unit cell<SPAN> </SPAN>(4 LiBH4) so (if I am </DIV>right?!)</SPAN>
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<DIV class=MsoNormal dir=ltr style="MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: left"><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'">Energy = 944,9663458362 ev.</SPAN><FONT size=3><FONT face="Times New Roman"> <SPAN lang=FR>Is the calculated result right ?(I believe that i have missing something )</SPAN></FONT></FONT></DIV>
<DIV class=MsoNormal dir=ltr style="MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: left"><SPAN lang=FR><FONT face="Times New Roman" size=3>Thank you very much</FONT></SPAN></DIV>
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